3-(4-methoxyphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 430296
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-7-8-20-18(11-13)21-9-10-22-19(25)17-12-16(23-24-17)14-3-5-15(26-2)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: ONULXCBNBSWNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.463183
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9549244
• LogD (pH = 7.4): 2.0141697
• Log P: 2.3118572
• Molar Refractivity: 102.306 cm^3
• Polarizability: 38.7205 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7